| 67 |
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|
| 68 |
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contains |
| 69 |
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|
| 70 |
< |
subroutine SimulationSetup(setThisSim, nComponents, c_idents, & |
| 70 |
> |
subroutine SimulationSetup(setThisSim, nGlobal, nLocal, c_idents, & |
| 71 |
|
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
| 72 |
|
CmolMembership, & |
| 73 |
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status) |
| 74 |
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|
| 75 |
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type (simtype) :: setThisSim |
| 76 |
< |
integer, intent(inout) :: nComponents |
| 77 |
< |
integer, dimension(nComponents),intent(inout) :: c_idents |
| 76 |
> |
integer, intent(inout) :: nGlobal, nLocal |
| 77 |
> |
integer, dimension(nLocal),intent(inout) :: c_idents |
| 78 |
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|
| 79 |
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integer :: CnLocalExcludes |
| 80 |
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integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
| 81 |
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integer :: CnGlobalExcludes |
| 82 |
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integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
| 83 |
< |
integer, dimension(nComponents),intent(in) :: CmolMembership |
| 83 |
> |
integer, dimension(nGlobal),intent(in) :: CmolMembership |
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!! Result status, success = 0, status = -1 |
| 85 |
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integer, intent(out) :: status |
| 86 |
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integer :: i, me, thisStat, alloc_stat, myNode |
| 96 |
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|
| 97 |
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! copy C struct into fortran type |
| 98 |
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thisSim = setThisSim |
| 99 |
< |
natoms = nComponents |
| 99 |
> |
natoms = nLocal |
| 100 |
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rcut2 = thisSim%rcut * thisSim%rcut |
| 101 |
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rcut6 = rcut2 * rcut2 * rcut2 |
| 102 |
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rlist2 = thisSim%rlist * thisSim%rlist |
| 164 |
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endif |
| 165 |
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|
| 166 |
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#else |
| 167 |
< |
do i = 1, nComponents |
| 167 |
> |
do i = 1, nLocal |
| 168 |
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|
| 169 |
|
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
| 170 |
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atid(i) = me |
| 183 |
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excludesGlobal(i) = CexcludesGlobal(i) |
| 184 |
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enddo |
| 185 |
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|
| 186 |
< |
do i = 1, nComponents |
| 186 |
> |
do i = 1, nGlobal |
| 187 |
|
molMemberShipList(i) = CmolMembership(i) |
| 188 |
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! write(0,*) 'molMembershipList(',i,') = ', molMemberShipList(i) |
| 189 |
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enddo |
